tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

C22H24N4O4 — CID 167616284

IUPACtert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
SMILESCC(=O)c1cc(OCc2cncc(C#N)c2)c2c(n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H24N4O4/c1-14(27)18-8-20(29-13-16-7-15(9-23)10-24-11-16)17-5-6-26(12-19(17)25-18)21(28)30-22(2,3)4/h7-8,10-11H,5-6,12-13H2,1-4H3
InChIKeyCCEVNCOIFIBMCY-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (PubChem CID 167616284) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
PubChem CID167616284
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nametert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
SMILESCC(=O)c1cc(OCc2cncc(C#N)c2)c2c(n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H24N4O4/c1-14(27)18-8-20(29-13-16-7-15(9-23)10-24-11-16)17-5-6-26(12-19(17)25-18)21(28)30-22(2,3)4/h7-8,10-11H,5-6,12-13H2,1-4H3
InChIKeyCCEVNCOIFIBMCY-UHFFFAOYSA-N
XLogP3.42
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503
4-[(4-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
CID 134307085
tert-butyl 2-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 135146712
tert-butyl 3-ethyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;carbon dioxide
CID 160686710
tert-butyl 4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 164925103
tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 66757695
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376389
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 118174402
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (CID 167616284) is tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is CC(=O)c1cc(OCc2cncc(C#N)c2)c2c(n1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The InChIKey is CCEVNCOIFIBMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14(27)18-8-20(29-13-16-7-15(9-23)10-24-11-16)17-5-6-26(12-19(17)25-18)21(28)30-22(2,3)4/h7-8,10-11H,5-6,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-4-[(5-cyano-3-pyridinyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is sourced from PubChem (CID 167616284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).